作者
Jens Strabo Hummelshøj, DD Landis, Johannes Voss, Tao Jiang, Adem Tekin, Nicolai Bork, M Dułak, Jens Jørgen Mortensen, L Adamska, J Andersin, JD Baran, GD Barmparis, F Bell, AL Bezanilla, J Bjork, ME Björketun, F Bleken, F Buchter, M Bürkle, PD Burton, BB Buus, A Calborean, F Calle-Vallejo, S Casolo, BD Chandler, DH Chi, I Czekaj, Suvra Datta, A Datye, A DeLaRiva, V Despoja, Sergey Dobrin, Mads Engelund, L Ferrighi, P Frondelius, Q Fu, A Fuentes, J Fürst, A García-Fuente, Jeppe Gavnholt, R Goeke, S Gudmundsdottir, KD Hammond, HA Hansen, D Hibbitts, E Hobi, Jakob Geelmuyden Howalt, SL Hruby, A Huth, L Isaeva, J Jelic, IJT Jensen, Katarzyna A Kacprzak, A Kelkkanen, D Kelsey, DS Kesanakurthi, Jesper Kleis, PJ Klüpfel, I Konstantinov, R Korytar, P Koskinen, C Krishna, E Kunkes, AH Larsen, JMG Lastra, H Lin, O Lopez-Acevedo, M Mantega, JI Martínez, IN Mesa, DJ Mowbray, JSG Mýrdal, Y Natanzon, A Nistor, T Olsen, H Park, LS Pedroza, V Petzold, C Plaisance, JA Rasmussen, H Ren, M Rizzi, AS Ronco, Carsten Rostgaard, Souheil Saadi, LA Salguero, EJG Santos, AL Schoenhalz, Junyang Shen, M Smedemand, OJ Stausholm-Møller, M Stibius, Mikkel Strange, HB Su, Burcin Temel, Anja Toftelund, Vladimir Tripkovic, Marco Vanin, V Viswanathan, Aleksandra Vojvodic, S Wang, J Wellendorff, KS Thygesen, Jan Rossmeisl, Thomas Bligaard, KW Jacobsen, Jens Kehlet Nørskov, Tejs Vegge
发表日期
2009/7/7
期刊
The Journal of chemical physics
卷号
131
期号
1
出版商
AIP Publishing
简介
We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M 1); and 1 alkali, alkaline earth or 3 d/4 d transition metal atom (M 2) plus two to five (BH 4)− groups, ie, M 1 M 2 (BH 4) 2–5, using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M 1 (Al/Mn/Fe)(BH 4) 4,(Li/Na) Zn (BH 4) 3, and (Na/K)(Ni/Co)(BH 4) 3 alloys are found to be the most promising, followed by selected M 1 (Nb/Rh)(BH 4) 4 alloys.
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JS Hummelshøj, DD Landis, J Voss, T Jiang, A Tekin… - The Journal of chemical physics, 2009